Proceedings Paper

An extensive vibrational analysis of ethyl benzoate (EB) and its titanium tetrachloride complexes (1) has been performed. The phenyl force field was constructed by expanding a slightly modified Pulay-Fogorasi-Boggs benzene field (2) in three steps, through bromo-benzene, benzoic acid, and finally the ester (3). A good fit to the observed frequencies and splitting of the degenerate benzene vibrations was emphasized in all three steps.